tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate

C17H23F2NO3 — CID 69344572

IUPACtert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H23F2NO3/c1-17(2,3)23-16(22)20-8-6-11(7-9-20)15(21)13-10-12(18)4-5-14(13)19/h4-5,10-11,15,21H,6-9H2,1-3H3
InChIKeyDOTRTWHNGHADGA-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate

tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 69344572) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID69344572
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Nametert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H23F2NO3/c1-17(2,3)23-16(22)20-8-6-11(7-9-20)15(21)13-10-12(18)4-5-14(13)19/h4-5,10-11,15,21H,6-9H2,1-3H3
InChIKeyDOTRTWHNGHADGA-UHFFFAOYSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one
CID 122152363
tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate
CID 145283114
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
CID 53322450
tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]piperidine-1-carboxylate
CID 178149670
tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 155220782
tert-butyl 4-[hydroxy-(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 134346134

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate (CID 69344572) is tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)c2cc(F)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is DOTRTWHNGHADGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-17(2,3)23-16(22)20-8-6-11(7-9-20)15(21)13-10-12(18)4-5-14(13)19/h4-5,10-11,15,21H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 69344572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).